dc.creator | Milovanović, Milan R. | |
dc.creator | Stanković, Ivana M. | |
dc.creator | Živković, Jelena | |
dc.creator | Ninković, Dragan | |
dc.creator | Hall, Michael B. | |
dc.creator | Zarić, Snežana | |
dc.date.accessioned | 2022-10-05T07:53:10Z | |
dc.date.available | 2022-10-05T07:53:10Z | |
dc.date.issued | 2022 | |
dc.identifier.issn | 2052-2525 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/5326 | |
dc.description.abstract | All water–water contacts in the crystal structures from the Cambridge Structural
Database with dOO 4.0 A˚ have been found. These contacts were analysed on
the basis of their geometries and interaction energies from CCSD(T)/CBS
calculations. The results show 6729 attractive water–water contacts, of which
4717 are classical hydrogen bonds (dOH 3.0 A˚ and 120 ) with most being
stronger than 3.3 kcal mol 1
. Beyond the region of these hydrogen bonds,
there is a large number of attractive interactions (2062). The majority are
antiparallel dipolar interactions, where the O—H bonds of two water molecules
lying in parallel planes are oriented antiparallel to each other. Developing
geometric criteria for these antiparallel dipoles ( 1, 2 160 , 80 140 and
THOHO > 40 ) yielded 1282 attractive contacts. The interaction energies of these
antiparallel oriented water molecules are up to 4.7 kcal mol 1
, while most of
the contacts have interaction energies in the range 0.9 to 2.1 kcal mol 1
. This
study suggests that the geometric criteria for defining attractive water–water
interactions should be broader than the classical hydrogen-bonding criteria, a
change that may reveal undiscovered and unappreciated interactions controlling
molecular structure and chemistry | sr |
dc.language.iso | en | sr |
dc.publisher | International Union of Crystallography (IUCr) | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200288/RS// | sr |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | IUCrJ | sr |
dc.subject | water | sr |
dc.subject | hydrogen bonds | sr |
dc.subject | antiparallel interactions | sr |
dc.subject | ab initio calculations | sr |
dc.title | Water: new aspect of hydrogen bonding in the solid state | sr |
dc.type | article | sr |
dc.rights.license | BY | sr |
dc.citation.volume | 9 | |
dc.citation.spage | 639 | |
dc.citation.epage | 647 | |
dc.citation.rank | aM21~ | |
dc.identifier.pmid | 36071797 | |
dc.identifier.doi | 10.1107/S2052252522006728 | |
dc.identifier.fulltext | http://cer.ihtm.bg.ac.rs/bitstream/id/22671/lq5046.pdf | |
dc.identifier.wos | 000852551800014 | |
dc.type.version | publishedVersion | sr |